3-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl chloride

• ChemBase ID: 37439
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: n1(c(c(c(n1)C)CC)C)CCC(=O)Cl
• Canonical SMILES: CCc1c(C)nn(c1C)CCC(=O)Cl
• InChI: InChI=1S/C10H15ClN2O/c1-4-9-7(2)12-13(8(9)3)6-5-10(11)14/h4-6H2,1-3H3
• InChIKey: MCXPMLZWZXMQLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl chloride
• IUPAC Traditional name: 3-(4-ethyl-3,5-dimethylpyrazol-1-yl)propanoyl chloride
• Synonyms: 3-(4-Ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-propanoyl chloride

Database IDs

• MDL Number: MFCD12028142
• PubChem SID: 161000746
• PubChem CID: 25220507

CALCULATED PROPERTIES

• Acid pKa: 18.158352
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9357765
• LogD (pH = 7.4): 1.9383205
• Log P: 1.9383531
• Molar Refractivity: 68.9873 cm^3
• Polarizability: 21.748848 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false